[Wien] RMT choice and cell size

[L. D. Marks]

On Wed, 22 Mar 2006, Chandrika wrote:

> Just another question : Is there a 'rule of thumb' about how much smaller 
> than covalent/atomic radius the RMT should generally be.

 	I roughly follow what is in the UG, section 4.3, where it talks 
about the RMT's (search for "atomic sphere radius"). It would be nice if 
there was a good method to determine the best RMT's for a case beyond what 
setrmt will do, but at present I do not believe that there is one.

> How do you say that 1.8 would be too big RMT for SiC?

 	It's a guess. You should check the logs, e.g. case.outputM during 
the minimization to see if it's got touching RMTs.

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Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
http://www.numis.northwestern.edu
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